/CRN_T ts473

Title:	/CRN_T ts473
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334828
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts473
O	0.187059	1.451478	-1.619088
O	-0.388264	0.213702	-1.768367
C	-1.441946	0.030250	-0.858126
C	-1.333984	-1.155423	-0.066184
H	-0.252194	-2.425177	0.495174
H	-2.252576	-0.521024	-1.435730
H	-2.177941	-1.152658	0.650861
C	-2.030173	1.310767	-0.323580
H	-2.214097	2.024547	-1.134556
H	-1.352620	1.783850	0.395869
H	-2.975592	1.087305	0.185724
O	0.376466	-2.302628	1.281939
O	0.212089	-0.936010	1.359431
C	1.286188	-0.263495	0.851005
C	1.416344	1.009083	1.206761
H	0.732597	1.453413	1.932440
H	0.757719	1.338202	-0.834144
H	2.247963	1.603565	0.826013
C	2.145646	-0.997422	-0.101549
H	1.533669	-1.323592	-0.955568
H	2.576571	-1.887075	0.371445
H	2.947075	-0.341658	-0.459770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.373088
O1	H17	0.977048
O2	C3	1.404435
C3	C4	1.429912
C3	H6	1.137827
C3	C8	1.507141
C4	H7	1.107440
H5	O12	1.014510
C8	H10	1.095670
C8	H11	1.096878
C8	H9	1.095898
O12	O13	1.378647
O13	C14	1.365453
C14	C15	1.327764
C14	C19	1.478064
C15	H16	1.091582
C15	H18	1.090856
C19	H21	1.095858
C19	H22	1.095736
C19	H20	1.100114

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406158.736438646	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40615873643865E6	Eh
Nuclear Repulsion	NaN

Report data

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